5-{2-[2-(cyclooctylamino)ethyl]morpholin-4-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 414354
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1c(N2CC(OCC2)CCNC2CCCCCCC2)cnn(c1=O)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCOC(C1)CCNC1CCCCCCC1
• InChI: InChI=1S/C19H32N4O2/c1-22-19(24)13-17(14-21-22)23-11-12-25-18(15-23)9-10-20-16-7-5-3-2-4-6-8-16/h13-14,16,18,20H,2-12,15H2,1H3
• InChIKey: MAUZDSADZYKUSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(cyclooctylamino)ethyl]morpholin-4-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{2-[2-(cyclooctylamino)ethyl]morpholin-4-yl}-2-methylpyridazin-3-one
• 别名: 5-{2-[2-(cyclooctylamino)ethyl]-4-morpholinyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.410896
• LogD (pH = 7.4): -1.1955802
• Log P: 1.8275572
• 摩尔折射率: 101.1025 cm^3
• 极化性: 38.58848 Å^3
• 极化表面积: 57.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.09
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5